1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol

C18H23NO5 — CID 19995521

IUPAC1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol
SMILESCCOC(OCC)C(O)C(Cc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H23NO5/c1-3-23-18(24-4-2)17(20)16(19(21)22)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16-18,20H,3-4,12H2,1-2H3
InChIKeyMVEKXNLZVKYNNI-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.79
Rot. Bonds9

About 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol

1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol (PubChem CID 19995521) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol
PubChem CID19995521
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol
SMILESCCOC(OCC)C(O)C(Cc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C18H23NO5/c1-3-23-18(24-4-2)17(20)16(19(21)22)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16-18,20H,3-4,12H2,1-2H3
InChIKeyMVEKXNLZVKYNNI-UHFFFAOYSA-N
XLogP2.79
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)naphthalene
CID 146004800
ethyl 5-naphthalen-1-yl-4-nitropentanoate
CID 597474
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
N-[(2S)-1,1-diethoxypropan-2-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 68853294
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
1,1-diethoxy-3-methyl-4-phenylbutan-2-ol
CID 101485670
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857
1-chloro-2-naphthalen-1-ylethanol
CID 54087449
[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
CID 139612906

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol?
The IUPAC name of 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol (CID 19995521) is 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol.
What is the SMILES notation for 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol?
The canonical SMILES for 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol is CCOC(OCC)C(O)C(Cc1cccc2ccccc12)[N+](=O)[O-].
What is the InChIKey of 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol?
The InChIKey is MVEKXNLZVKYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-23-18(24-4-2)17(20)16(19(21)22)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11,16-18,20H,3-4,12H2,1-2H3.
What are the key properties of 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol?
1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol has a molecular weight of 333.38 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol is sourced from PubChem (CID 19995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).